ChemSpider 2D Image | N-Propionyl-D-alanyl-(4R)-4-[(7-bromo-1-isoquinolinyl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-L-prolinamide | C29H34BrN5O7S

N-Propionyl-D-alanyl-(4R)-4-[(7-bromo-1-isoquinolinyl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-L-prolinamide

  • Molecular FormulaC29H34BrN5O7S
  • Average mass676.579 Da
  • Monoisotopic mass675.136230 Da
  • ChemSpider ID24750815
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,4R)-4-((7-Bromoisoquinolin-1-yl)oxy)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-1-((R)-2-propionamidopropanoyl)pyrrolidine-2-carboxamide
L-Prolinamide, N-(1-oxopropyl)-D-alanyl-4-[(7-bromo-1-isoquinolinyl)oxy]-N-[(1R,2S)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-, (4R)- [ACD/Index Name]
N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide
N-Propionyl-D-alanyl-(4R)-4-[(7-brom-1-isochinolinyl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-L-prolinamid [German] [ACD/IUPAC Name]
N-Propionyl-D-alanyl-(4R)-4-[(7-bromo-1-isoquinoléinyl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-L-prolinamide [French] [ACD/IUPAC Name]
N-Propionyl-D-alanyl-(4R)-4-[(7-bromo-1-isoquinolinyl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-L-prolinamide [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 161.8±0.0 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.14
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.83
Polar Surface Area: 172 Å2
Polarizability: 64.2±0.0 10-24cm3
Surface Tension: 71.9±0.0 dyne/cm
Molar Volume: 437.8±0.0 cm3

Click to predict properties on the Chemicalize site






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